N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide

C20H19F4N5O — CID 72944195

IUPACN-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H19F4N5O/c1-19(2,3)27-18(26-17(30)11-4-7-13(21)8-5-11)25-16-14-9-6-12(20(22,23)24)10-15(14)28-29-16/h4-10H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyNJNJVGXNYGNEIE-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.72
Rot. Bonds2

About N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide

N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide (PubChem CID 72944195) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
PubChem CID72944195
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC NameN-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
SMILESCC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1n[nH]c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C20H19F4N5O/c1-19(2,3)27-18(26-17(30)11-4-7-13(21)8-5-11)25-16-14-9-6-12(20(22,23)24)10-15(14)28-29-16/h4-10H,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyNJNJVGXNYGNEIE-UHFFFAOYSA-N
XLogP4.72
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide (CID 72944195) is N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide is CC(C)(C)/N=C(\NC(=O)c1ccc(F)cc1)Nc1n[nH]c2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
The InChIKey is NJNJVGXNYGNEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c1-19(2,3)27-18(26-17(30)11-4-7-13(21)8-5-11)25-16-14-9-6-12(20(22,23)24)10-15(14)28-29-16/h4-10H,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide?
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide has a molecular weight of 421.40 g/mol, XLogP of 4.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 72944195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).